4-amino-3-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazole-5-thione

C7H6FN5S — CID 64950878

IUPAC4-amino-3-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2ccncc2F)n[nH]c1=S
InChIInChI=1S/C7H6FN5S/c8-5-3-10-2-1-4(5)6-11-12-7(14)13(6)9/h1-3H,9H2,(H,12,14)
InChIKeyKMQUFJRCEDDNOO-UHFFFAOYSA-N
MW211.23 g/mol
LogP0.86
Rot. Bonds1

About 4-amino-3-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazole-5-thione

4-amino-3-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazole-5-thione (PubChem CID 64950878) has the molecular formula C7H6FN5S and a molecular weight of 211.23 g/mol. Its IUPAC name is 4-amino-3-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazole-5-thione
PubChem CID64950878
Molecular FormulaC7H6FN5S
Molecular Weight211.23 g/mol
Exact Mass211.03
IUPAC Name4-amino-3-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2ccncc2F)n[nH]c1=S
InChIInChI=1S/C7H6FN5S/c8-5-3-10-2-1-4(5)6-11-12-7(14)13(6)9/h1-3H,9H2,(H,12,14)
InChIKeyKMQUFJRCEDDNOO-UHFFFAOYSA-N
XLogP0.86
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazole-5-thione (CID 64950878) is 4-amino-3-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazole-5-thione is Nn1c(-c2ccncc2F)n[nH]c1=S.
What is the InChIKey of 4-amino-3-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KMQUFJRCEDDNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FN5S/c8-5-3-10-2-1-4(5)6-11-12-7(14)13(6)9/h1-3H,9H2,(H,12,14).
What are the key properties of 4-amino-3-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 211.23 g/mol, XLogP of 0.86, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 64950878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).